(2R,3R)-2-(2,4-difluorophenyl)-3-[[3-(4-fluorophenyl)isoxazol-5-yl]methoxy]-1-(1,2,4-triazol-1-yl)butan-2-ol

ID: ALA5190667

Chembl Id: CHEMBL5190667

PubChem CID: 152667310

Max Phase: Preclinical

Molecular Formula: C22H19F3N4O3

Molecular Weight: 444.41

Names and Identifiers

Canonical SMILES:  C[C@@H](OCc1cc(-c2ccc(F)cc2)no1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F

Standard InChI:  InChI=1S/C22H19F3N4O3/c1-14(31-10-18-9-21(28-32-18)15-2-4-16(23)5-3-15)22(30,11-29-13-26-12-27-29)19-7-6-17(24)8-20(19)25/h2-9,12-14,30H,10-11H2,1H3/t14-,22-/m1/s1

Standard InChI Key:  ZKUBOYWQDQXXII-JLCFBVMHSA-N

Alternative Forms

1. Parent:

   

   ALA5190667

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 444.41

Molecular Weight (Monoisotopic): 444.1409

AlogP: 3.84

#Rotatable Bonds: 8

Polar Surface Area: 86.20

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.32

CX Basic pKa: 2.00

CX LogP: 3.57

CX LogD: 3.57

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.44

Np Likeness Score: -1.25

References

1. Ghobadi E, Saednia S, Emami S..  (2022)  Synthetic approaches and structural diversity of triazolylbutanols derived from voriconazole in the antifungal drug development.,  231  [PMID:35134679] [10.1016/j.ejmech.2022.114161]

Source

Source(1):

• Scientific Literature